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Sr3Pa2NbN6

Alexandria ALEX

Alex-ID: agm004650945 · Space group: C2/m (#12)

Basic Information

Formula
Sr3Pa2NbN6
Alex-ID
agm004650945
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
189.22
ų
Cell a
6.0619
Å
Cell b
6.0619
Å
Cell c
6.2746
Å
α angle
99.24
°
β angle
99.24
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Pa2NbN6
Sr
3.00 · 25.0%
Pa
2.00 · 16.7%
Nb
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-1.4070
eV/atom
Corrected total energy
-98.7348
eV
Raw total energy
-98.7348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0492
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Sr2NbN3 Sr(PaN2)2 Sr2PaN3 Nb2N

Computed at

2022-06-28 08:02:39.136778

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004650945).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004650945
data_agm004650945
_cell_length_a     6.06188
_cell_length_b     6.06188
_cell_length_c     6.27463
_cell_angle_alpha  99.24170
_cell_angle_beta   99.24170
_cell_angle_gamma  119.94753
_cell_volume       189.21584
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sr1 Sr 0.16115 0.83885 0.50000 1.00000
  Sr2 Sr 0.83885 0.16115 0.50000 1.00000
  Sr3 Sr 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.33301 0.66699 0.00000 1.00000
  Pa2 Pa 0.66699 0.33301 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  N1 N 0.93551 0.60849 0.80510 1.00000
  N2 N 0.73647 0.73647 0.19581 1.00000
  N3 N 0.06449 0.39151 0.19490 1.00000
  N4 N 0.60849 0.93551 0.80510 1.00000
  N5 N 0.26353 0.26353 0.80419 1.00000
  N6 N 0.39151 0.06449 0.19490 1.00000
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